(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate

C8H14NO2S- — CID 126636947

IUPAC(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate
SMILESC/C=C(\C=C/CS(=O)[O-])CNC
InChIInChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/p-1/b5-4-,8-3+
InChIKeyCRURAFFABZEQEH-UEQFWHKLSA-M
MW188.27 g/mol
LogP0.59
Rot. Bonds5

About (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate

(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate (PubChem CID 126636947) has the molecular formula C8H14NO2S- and a molecular weight of 188.27 g/mol. Its IUPAC name is (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate
PubChem CID126636947
Molecular FormulaC8H14NO2S-
Molecular Weight188.27 g/mol
Exact Mass188.08
IUPAC Name(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate
SMILESC/C=C(\C=C/CS(=O)[O-])CNC
InChIInChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/p-1/b5-4-,8-3+
InChIKeyCRURAFFABZEQEH-UEQFWHKLSA-M
XLogP0.59
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate?
The IUPAC name of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate (CID 126636947) is (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate.
What is the SMILES notation for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate?
The canonical SMILES for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate is C/C=C(\C=C/CS(=O)[O-])CNC.
What is the InChIKey of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate?
The InChIKey is CRURAFFABZEQEH-UEQFWHKLSA-M. The full InChI is InChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/p-1/b5-4-,8-3+.
What are the key properties of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate?
(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate has a molecular weight of 188.27 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 126636947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).